acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate

C43H54F2N6O10 — CID 159394802

IUPACacetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)C.CC(=O)O.CC1=C(C(=O)OC(C)C)C(c2cn[nH]c2-c2ccc(F)cc2)C(C(=O)OC(C)C)=C(C)N1.N.O=Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O4.C10H7FN2O.C7H12O3.C2H4O2.H3N/c1-12(2)31-23(29)19-14(5)27-15(6)20(24(30)32-13(3)4)21(19)18-11-26-28-22(18)16-7-9-17(25)10-8-16;11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10;1-5(2)10-7(9)4-6(3)8;1-2(3)4;/h7-13,21,27H,1-6H3,(H,26,28);1-6H,(H,12,13);5H,4H2,1-3H3;1H3,(H,3,4);1H3
InChIKeyFKYOMCLILDSZBC-UHFFFAOYSA-N
MW852.93 g/mol
LogP7.55
Rot. Bonds11

About acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate

acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate (PubChem CID 159394802) has the molecular formula C43H54F2N6O10 and a molecular weight of 852.93 g/mol. Its IUPAC name is acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Nameacetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate
PubChem CID159394802
Molecular FormulaC43H54F2N6O10
Molecular Weight852.93 g/mol
Exact Mass852.39
IUPAC Nameacetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)C.CC(=O)O.CC1=C(C(=O)OC(C)C)C(c2cn[nH]c2-c2ccc(F)cc2)C(C(=O)OC(C)C)=C(C)N1.N.O=Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O4.C10H7FN2O.C7H12O3.C2H4O2.H3N/c1-12(2)31-23(29)19-14(5)27-15(6)20(24(30)32-13(3)4)21(19)18-11-26-28-22(18)16-7-9-17(25)10-8-16;11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10;1-5(2)10-7(9)4-6(3)8;1-2(3)4;/h7-13,21,27H,1-6H3,(H,26,28);1-6H,(H,12,13);5H,4H2,1-3H3;1H3,(H,3,4);1H3
InChIKeyFKYOMCLILDSZBC-UHFFFAOYSA-N
XLogP7.55
TPSA254.73 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.93
LogP ≤ 57.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate?
The IUPAC name of acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate (CID 159394802) is acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate.
What is the SMILES notation for acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate?
The canonical SMILES for acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate is CC(=O)CC(=O)OC(C)C.CC(=O)O.CC1=C(C(=O)OC(C)C)C(c2cn[nH]c2-c2ccc(F)cc2)C(C(=O)OC(C)C)=C(C)N1.N.O=Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate?
The InChIKey is FKYOMCLILDSZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4.C10H7FN2O.C7H12O3.C2H4O2.H3N/c1-12(2)31-23(29)19-14(5)27-15(6)20(24(30)32-13(3)4)21(19)18-11-26-28-22(18)16-7-9-17(25)10-8-16;11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10;1-5(2)10-7(9)4-6(3)8;1-2(3)4;/h7-13,21,27H,1-6H3,(H,26,28);1-6H,(H,12,13);5H,4H2,1-3H3;1H3,(H,3,4);1H3.
What are the key properties of acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate?
acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate has a molecular weight of 852.93 g/mol, XLogP of 7.55, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;dipropan-2-yl 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;5-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde;propan-2-yl 3-oxobutanoate is sourced from PubChem (CID 159394802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).